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Molecule
Tributyrin
CAS: 60-01-5 · C15H26O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 60-01-5
- Molecular Formula
- C15H26O6
- Molecular Mass
- 302.37 g/mol
Identifiers
CAS Registry Number
60-01-5
SMILES
CCCC(=O)OCC(COC(=O)CCC)OC(=O)CCC
InChI Key
UYXTWWCETRIEDR-UHFFFAOYSA-N
InChI
InChI=1S/C15H26O6/c1-4-7-13(16)19-10-12(21-15(18)9-6-3)11-20-14(17)8-5-2/h12H,4-11H2,1-3H3
Names and Synonyms
- Tributyrin Synonym
- Butanoic acid, 1,2,3-propanetriyl ester Synonym
- Butyrin, tri- Synonym
- Butyrin Synonym
- Butyryl triglyceride Synonym
- Glycerol tributyrate Synonym
- Glyceryl tributyrate Synonym
- Tributyrin Synonym
- Tributyroin Synonym
- Tri-n-butyrin Synonym
- Glycerol tributanoate Synonym
- Tributin Synonym
- Tributyryl glyceride Synonym
- Glycerin tributyrate Synonym
- Glyceroltributyrin Synonym
- Tributyrylglycerol Synonym
- Glyceryl tributanoate Synonym
- NSC 661583 Synonym
- Tributanoin Synonym
- 2,3-Di(butanoyloxy)propyl butanoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 302.37 g/mol | CAS Common Chemistry |
| 302.367 g/mol | RDKit | |
| Density | 1.04 g/cm³ | CAS Common Chemistry |
| 1.0350 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Tributyrin | CAS Common Chemistry |
| Boiling Point | 305-310 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC(OC(=O)CCC)COC(=O)CCC)CCC | CAS Common Chemistry |
| InChI | InChI=1S/C15H26O6/c1-4-7-13(16)19-10-12(21-15(18)9-6-3)11-20-14(17)8-5-2/h12H,4-11H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=UYXTWWCETRIEDR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -75 °C | CAS Common Chemistry |
| Name | Tributyrin | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 11 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 78.9 Ų | RDKit |
| LogP | 2.3849 | RDKit |
| Molar Refractivity | 76.52200000000005 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8 | RDKit |
| Exact Mass | 302.172938552 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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Quick conversion
MW = 302.37 g/mol; density = 1.040 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C15H26O6.
